methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate

C49H76N2O5 — CID 66552515

IUPACmethyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C49H76N2O5/c1-33(2)35-23-28-49(44(55)50-31-17-12-10-9-11-16-20-41(53)51-37(43(54)56-8)32-34-18-14-13-15-19-34)30-29-47(6)36(42(35)49)21-22-39-46(5)26-25-40(52)45(3,4)38(46)24-27-48(39,47)7/h13-15,18-19,35-40,42,52H,1,9-12,16-17,20-32H2,2-8H3,(H,50,55)(H,51,53)/t35-,36+,37-,38-,39+,40-,42+,46-,47+,48+,49-/m0/s1
InChIKeyROSTWPZQTXCAGM-WTMFRZDMSA-N
MW773.16 g/mol
LogP9.75
Rot. Bonds15

About methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate

methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate (PubChem CID 66552515) has the molecular formula C49H76N2O5 and a molecular weight of 773.16 g/mol. Its IUPAC name is methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate
PubChem CID66552515
Molecular FormulaC49H76N2O5
Molecular Weight773.16 g/mol
Exact Mass772.58
IUPAC Namemethyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C49H76N2O5/c1-33(2)35-23-28-49(44(55)50-31-17-12-10-9-11-16-20-41(53)51-37(43(54)56-8)32-34-18-14-13-15-19-34)30-29-47(6)36(42(35)49)21-22-39-46(5)26-25-40(52)45(3,4)38(46)24-27-48(39,47)7/h13-15,18-19,35-40,42,52H,1,9-12,16-17,20-32H2,2-8H3,(H,50,55)(H,51,53)/t35-,36+,37-,38-,39+,40-,42+,46-,47+,48+,49-/m0/s1
InChIKeyROSTWPZQTXCAGM-WTMFRZDMSA-N
XLogP9.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.16
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate (CID 66552515) is methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate?
The InChIKey is ROSTWPZQTXCAGM-WTMFRZDMSA-N. The full InChI is InChI=1S/C49H76N2O5/c1-33(2)35-23-28-49(44(55)50-31-17-12-10-9-11-16-20-41(53)51-37(43(54)56-8)32-34-18-14-13-15-19-34)30-29-47(6)36(42(35)49)21-22-39-46(5)26-25-40(52)45(3,4)38(46)24-27-48(39,47)7/h13-15,18-19,35-40,42,52H,1,9-12,16-17,20-32H2,2-8H3,(H,50,55)(H,51,53)/t35-,36+,37-,38-,39+,40-,42+,46-,47+,48+,49-/m0/s1.
What are the key properties of methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate has a molecular weight of 773.16 g/mol, XLogP of 9.75, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[9-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 66552515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).