(Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
C72H127N5O12 — CID 159937329
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)CCCCCCC(=O)N2C[C@H](CO)C[C@H]2COC)CC(=O)NCCOCCOCCOCCOCCC(=O)NC)C1
InChIInChI=1S/C72H127N5O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-67(81)75-59-35-38-71(3)58(50-59)30-31-62-64-33-32-63(72(64,4)39-36-65(62)71)56(2)29-34-69(83)76(52-61(79)26-23-21-22-25-28-70(84)77-51-57(54-78)49-60(77)55-85-6)53-68(82)74-40-42-87-44-46-89-48-47-88-45-43-86-41-37-66(80)73-5/h14-15,56-60,62-65,78H,7-13,16-55H2,1-6H3,(H,73,80)(H,74,82)(H,75,81)/b15-14-/t56-,57-,58?,59?,60+,62?,63-,64?,65?,71+,72-/m1/s1
InChIKeyBNTQWNHEIOCBFJ-WXBHIHJCSA-N
MW1254.83 g/mol
LogP11.50
Rot. Bonds49
About (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
(Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (PubChem CID 159937329) has the molecular formula C72H127N5O12 and a molecular weight of 1254.83 g/mol. Its IUPAC name is (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.
Molecular Properties
| Compound Name | (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide |
|---|---|
| PubChem CID | 159937329 |
| Molecular Formula | C72H127N5O12 |
| Molecular Weight | 1254.83 g/mol |
| Exact Mass | 1253.95 |
| IUPAC Name | (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)CCCCCCC(=O)N2C[C@H](CO)C[C@H]2COC)CC(=O)NCCOCCOCCOCCOCCC(=O)NC)C1 |
| InChI | InChI=1S/C72H127N5O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-67(81)75-59-35-38-71(3)58(50-59)30-31-62-64-33-32-63(72(64,4)39-36-65(62)71)56(2)29-34-69(83)76(52-61(79)26-23-21-22-25-28-70(84)77-51-57(54-78)49-60(77)55-85-6)53-68(82)74-40-42-87-44-46-89-48-47-88-45-43-86-41-37-66(80)73-5/h14-15,56-60,62-65,78H,7-13,16-55H2,1-6H3,(H,73,80)(H,74,82)(H,75,81)/b15-14-/t56-,57-,58?,59?,60+,62?,63-,64?,65?,71+,72-/m1/s1 |
| InChIKey | BNTQWNHEIOCBFJ-WXBHIHJCSA-N |
| XLogP | 11.50 |
| TPSA | 211.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1254.83 |
| LogP ≤ 5 | 11.50 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (CID 159937329) is (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)N(CC(=O)CCCCCCC(=O)N2C[C@H](CO)C[C@H]2COC)CC(=O)NCCOCCOCCOCCOCCC(=O)NC)C1.
What is the InChIKey of (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?
The InChIKey is BNTQWNHEIOCBFJ-WXBHIHJCSA-N. The full InChI is InChI=1S/C72H127N5O12/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-67(81)75-59-35-38-71(3)58(50-59)30-31-62-64-33-32-63(72(64,4)39-36-65(62)71)56(2)29-34-69(83)76(52-61(79)26-23-21-22-25-28-70(84)77-51-57(54-78)49-60(77)55-85-6)53-68(82)74-40-42-87-44-46-89-48-47-88-45-43-86-41-37-66(80)73-5/h14-15,56-60,62-65,78H,7-13,16-55H2,1-6H3,(H,73,80)(H,74,82)(H,75,81)/b15-14-/t56-,57-,58?,59?,60+,62?,63-,64?,65?,71+,72-/m1/s1.
What are the key properties of (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?
(Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide has a molecular weight of 1254.83 g/mol, XLogP of 11.50, 49 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(10S,13R,17R)-17-[(2R)-5-[[9-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is sourced from PubChem (CID 159937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159937329 — identifiers, structure, computed properties (public domain)
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