9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C69H91F2N7O17 — CID 134507263

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)Nc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)C(=O)C[C@@]43C)cc2)cc1
InChIInChI=1S/C69H91F2N7O17/c1-42(2)61(78-59(82)23-27-89-29-31-91-33-34-92-32-30-90-28-26-74-65(87)95-39-51-49-11-8-6-7-9-12-50(49)51)63(85)77-56(13-10-25-73-64(72)86)62(84)76-45-16-20-48(21-17-45)94-41-60(83)75-44-14-18-47(19-15-44)93-40-58(81)69(88)43(3)35-52-53-37-55(70)54-36-46(79)22-24-66(54,4)68(53,71)57(80)38-67(52,69)5/h14-22,24,36,42-43,49-53,55-56,61,88H,8-13,23,25-35,37-41H2,1-5H3,(H,74,87)(H,75,83)(H,76,84)(H,77,85)(H,78,82)(H3,72,73,86)/t43-,49?,50?,51?,52+,53?,55+,56+,61+,66+,67+,68+,69+/m1/s1
InChIKeyWXDJVXGOXGEKLW-ZWONUFELSA-N
MW1328.51 g/mol
LogP5.79
Rot. Bonds35

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 134507263) has the molecular formula C69H91F2N7O17 and a molecular weight of 1328.51 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID134507263
Molecular FormulaC69H91F2N7O17
Molecular Weight1328.51 g/mol
Exact Mass1327.64
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)Nc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)C(=O)C[C@@]43C)cc2)cc1
InChIInChI=1S/C69H91F2N7O17/c1-42(2)61(78-59(82)23-27-89-29-31-91-33-34-92-32-30-90-28-26-74-65(87)95-39-51-49-11-8-6-7-9-12-50(49)51)63(85)77-56(13-10-25-73-64(72)86)62(84)76-45-16-20-48(21-17-45)94-41-60(83)75-44-14-18-47(19-15-44)93-40-58(81)69(88)43(3)35-52-53-37-55(70)54-36-46(79)22-24-66(54,4)68(53,71)57(80)38-67(52,69)5/h14-22,24,36,42-43,49-53,55-56,61,88H,8-13,23,25-35,37-41H2,1-5H3,(H,74,87)(H,75,83)(H,76,84)(H,77,85)(H,78,82)(H3,72,73,86)/t43-,49?,50?,51?,52+,53?,55+,56+,61+,66+,67+,68+,69+/m1/s1
InChIKeyWXDJVXGOXGEKLW-ZWONUFELSA-N
XLogP5.79
TPSA336.67 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.51
LogP ≤ 55.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 134507263) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(OCC(=O)Nc2ccc(OCC(=O)[C@@]3(O)[C@H](C)C[C@H]4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)C(=O)C[C@@]43C)cc2)cc1.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WXDJVXGOXGEKLW-ZWONUFELSA-N. The full InChI is InChI=1S/C69H91F2N7O17/c1-42(2)61(78-59(82)23-27-89-29-31-91-33-34-92-32-30-90-28-26-74-65(87)95-39-51-49-11-8-6-7-9-12-50(49)51)63(85)77-56(13-10-25-73-64(72)86)62(84)76-45-16-20-48(21-17-45)94-41-60(83)75-44-14-18-47(19-15-44)93-40-58(81)69(88)43(3)35-52-53-37-55(70)54-36-46(79)22-24-66(54,4)68(53,71)57(80)38-67(52,69)5/h14-22,24,36,42-43,49-53,55-56,61,88H,8-13,23,25-35,37-41H2,1-5H3,(H,74,87)(H,75,83)(H,76,84)(H,77,85)(H,78,82)(H3,72,73,86)/t43-,49?,50?,51?,52+,53?,55+,56+,61+,66+,67+,68+,69+/m1/s1.
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1328.51 g/mol, XLogP of 5.79, 35 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-[(6S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]anilino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 134507263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).