5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C59H70N4O9 — CID 146242300

IUPAC5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)C(CCC(=O)O)NC(=O)OCC6c7ccccc7-c7ccccc76)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C59H70N4O9/c1-55(2,3)72-54(70)61-38-23-19-36-21-26-48-57(5,45(36)33-38)29-13-31-59(48,7)52(68)63-51(67)58(6)30-12-28-56(4)44-32-37(22-18-35(44)20-25-47(56)58)60-50(66)46(24-27-49(64)65)62-53(69)71-34-43-41-16-10-8-14-39(41)40-15-9-11-17-42(40)43/h8-11,14-19,22-23,32-33,43,46-48H,12-13,20-21,24-31,34H2,1-7H3,(H,60,66)(H,61,70)(H,62,69)(H,64,65)(H,63,67,68)/t46?,47-,48-,56-,57-,58+,59+/m1/s1
InChIKeySYPQFODWZIIVAI-ZQDNQKJISA-N
MW979.23 g/mol
LogP11.11
Rot. Bonds11

About 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 146242300) has the molecular formula C59H70N4O9 and a molecular weight of 979.23 g/mol. Its IUPAC name is 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
PubChem CID146242300
Molecular FormulaC59H70N4O9
Molecular Weight979.23 g/mol
Exact Mass978.51
IUPAC Name5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)C(CCC(=O)O)NC(=O)OCC6c7ccccc7-c7ccccc76)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C59H70N4O9/c1-55(2,3)72-54(70)61-38-23-19-36-21-26-48-57(5,45(36)33-38)29-13-31-59(48,7)52(68)63-51(67)58(6)30-12-28-56(4)44-32-37(22-18-35(44)20-25-47(56)58)60-50(66)46(24-27-49(64)65)62-53(69)71-34-43-41-16-10-8-14-39(41)40-15-9-11-17-42(40)43/h8-11,14-19,22-23,32-33,43,46-48H,12-13,20-21,24-31,34H2,1-7H3,(H,60,66)(H,61,70)(H,62,69)(H,64,65)(H,63,67,68)/t46?,47-,48-,56-,57-,58+,59+/m1/s1
InChIKeySYPQFODWZIIVAI-ZQDNQKJISA-N
XLogP11.11
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.23
LogP ≤ 511.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 146242300) is 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)C(CCC(=O)O)NC(=O)OCC6c7ccccc7-c7ccccc76)ccc5CC[C@@H]34)[C@@H]1CC2.
What is the InChIKey of 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is SYPQFODWZIIVAI-ZQDNQKJISA-N. The full InChI is InChI=1S/C59H70N4O9/c1-55(2,3)72-54(70)61-38-23-19-36-21-26-48-57(5,45(36)33-38)29-13-31-59(48,7)52(68)63-51(67)58(6)30-12-28-56(4)44-32-37(22-18-35(44)20-25-47(56)58)60-50(66)46(24-27-49(64)65)62-53(69)71-34-43-41-16-10-8-14-39(41)40-15-9-11-17-42(40)43/h8-11,14-19,22-23,32-33,43,46-48H,12-13,20-21,24-31,34H2,1-7H3,(H,60,66)(H,61,70)(H,62,69)(H,64,65)(H,63,67,68)/t46?,47-,48-,56-,57-,58+,59+/m1/s1.
What are the key properties of 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?
5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 979.23 g/mol, XLogP of 11.11, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 146242300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).