(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide

C35H57NO5 — CID 174105590

IUPAC(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
SMILESC#CCOCCOCCOCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H57NO5/c1-5-19-38-21-23-40-25-26-41-24-22-39-20-18-36-33(37)14-9-27(2)30-12-13-31-29-11-10-28-8-6-7-16-34(28,3)32(29)15-17-35(30,31)4/h1,10,27,29-32H,6-9,11-26H2,2-4H3,(H,36,37)/t27-,29+,30-,31+,32+,34+,35-/m1/s1
InChIKeyATWRPTRRBOWNPK-QUXGLANNSA-N
MW571.84 g/mol
LogP6.19
Rot. Bonds17

About (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide

(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 174105590) has the molecular formula C35H57NO5 and a molecular weight of 571.84 g/mol. Its IUPAC name is (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
PubChem CID174105590
Molecular FormulaC35H57NO5
Molecular Weight571.84 g/mol
Exact Mass571.42
IUPAC Name(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
SMILESC#CCOCCOCCOCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H57NO5/c1-5-19-38-21-23-40-25-26-41-24-22-39-20-18-36-33(37)14-9-27(2)30-12-13-31-29-11-10-28-8-6-7-16-34(28,3)32(29)15-17-35(30,31)4/h1,10,27,29-32H,6-9,11-26H2,2-4H3,(H,36,37)/t27-,29+,30-,31+,32+,34+,35-/m1/s1
InChIKeyATWRPTRRBOWNPK-QUXGLANNSA-N
XLogP6.19
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Related Compounds

4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 176585129
4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 176585128
4-(10,13-dimethyl-3-oxidoperoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
CID 176585130
4-[10,13-dimethyl-3-(trioxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-prop-2-ynoxyethyl)pentanamide
CID 176585127
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 54432232
6-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
CID 170790668
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]oxybutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 170155412
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 57186453
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptan-1-ol
CID 67584845
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22826081
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-N-[2-(3-oxobutoxy)ethyl]acetamide
CID 177071308
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide
CID 177071307

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide (CID 174105590) is (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide is C#CCOCCOCCOCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is ATWRPTRRBOWNPK-QUXGLANNSA-N. The full InChI is InChI=1S/C35H57NO5/c1-5-19-38-21-23-40-25-26-41-24-22-39-20-18-36-33(37)14-9-27(2)30-12-13-31-29-11-10-28-8-6-7-16-34(28,3)32(29)15-17-35(30,31)4/h1,10,27,29-32H,6-9,11-26H2,2-4H3,(H,36,37)/t27-,29+,30-,31+,32+,34+,35-/m1/s1.
What are the key properties of (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide?
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 571.84 g/mol, XLogP of 6.19, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 174105590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).