(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 — IUPAC name, SMILES, InChIKey & properties

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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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 Å²
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'}

Analyze (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 with MolForge

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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?

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).