(Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 — IUPAC name, SMILES, InChIKey & properties

Name: (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 163806614) has the molecular formula C70H124N4O10 and a molecular weight of 1181.78 g/mol. Its IUPAC name is (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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	163806614
Molecular Formula	C70H124N4O10
Molecular Weight	1181.78 g/mol
Exact Mass	1180.93
IUPAC Name	(Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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)N[C@H]1CC[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)CC2CO)CC(=O)NCCCCCOCCOCCOCC)C1
InChI	InChI=1S/C70H124N4O10/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-65(78)72-58-38-40-69(4)57(49-58)33-34-61-63-36-35-62(70(63,5)41-39-64(61)69)55(3)32-37-67(80)73(52-66(79)71-42-27-23-28-43-83-46-47-84-45-44-82-7-2)51-60(77)29-24-21-22-26-31-68(81)74-50-56(53-75)48-59(74)54-76/h14-15,55-59,61-64,75-76H,6-13,16-54H2,1-5H3,(H,71,79)(H,72,78)/b15-14-/t55-,56-,57?,58+,59?,61?,62-,63?,64?,69+,70-/m1/s1
InChIKey	SPQKJXWTORMBDR-YZVKCJSDSA-N
XLogP	12.88
TPSA	184.04 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	46
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.78
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 163806614) is (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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)N[C@H]1CC[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)CC2CO)CC(=O)NCCCCCOCCOCCOCC)C1.

What is the InChIKey of (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 SPQKJXWTORMBDR-YZVKCJSDSA-N. The full InChI is InChI=1S/C70H124N4O10/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-65(78)72-58-38-40-69(4)57(49-58)33-34-61-63-36-35-62(70(63,5)41-39-64(61)69)55(3)32-37-67(80)73(52-66(79)71-42-27-23-28-43-83-46-47-84-45-44-82-7-2)51-60(77)29-24-21-22-26-31-68(81)74-50-56(53-75)48-59(74)54-76/h14-15,55-59,61-64,75-76H,6-13,16-54H2,1-5H3,(H,71,79)(H,72,78)/b15-14-/t55-,56-,57?,58+,59?,61?,62-,63?,64?,69+,70-/m1/s1.

What are the key properties of (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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?

Where does this data come from?

All data for (Z)-N-[(3S,10S,13R,17R)-17-[(2R)-5-[[9-[(4R)-2,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2,9-dioxononyl]-[2-[5-[2-(2-ethoxyethoxy)ethoxy]pentylamino]-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 163806614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).