(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol

C42H65FO9 — CID 22853863

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC=C(c3cc(F)ccc3C)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C
InChIInChI=1S/C42H65FO9/c1-9-47-24-40(44)28(5)51-37(41(45,25-48-10-2)36(40)46-8)52-31-16-19-38(6)29(22-31)13-15-35-34(38)17-20-39(7)33(32-23-30(43)14-12-27(32)4)18-21-42(35,39)50-26-49-11-3/h12,14,18,23,28-29,31,34-37,44-45H,9-11,13,15-17,19-22,24-26H2,1-8H3/t28-,29+,31-,34-,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyHWCMACIEHDXJHQ-NSGSRQQCSA-N
MW732.97 g/mol
LogP6.98
Rot. Bonds14

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol

(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 22853863) has the molecular formula C42H65FO9 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
PubChem CID22853863
Molecular FormulaC42H65FO9
Molecular Weight732.97 g/mol
Exact Mass732.46
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC=C(c3cc(F)ccc3C)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C
InChIInChI=1S/C42H65FO9/c1-9-47-24-40(44)28(5)51-37(41(45,25-48-10-2)36(40)46-8)52-31-16-19-38(6)29(22-31)13-15-35-34(38)17-20-39(7)33(32-23-30(43)14-12-27(32)4)18-21-42(35,39)50-26-49-11-3/h12,14,18,23,28-29,31,34-37,44-45H,9-11,13,15-17,19-22,24-26H2,1-8H3/t28-,29+,31-,34-,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyHWCMACIEHDXJHQ-NSGSRQQCSA-N
XLogP6.98
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (CID 22853863) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is CCOCO[C@]12CC=C(c3cc(F)ccc3C)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
The InChIKey is HWCMACIEHDXJHQ-NSGSRQQCSA-N. The full InChI is InChI=1S/C42H65FO9/c1-9-47-24-40(44)28(5)51-37(41(45,25-48-10-2)36(40)46-8)52-31-16-19-38(6)29(22-31)13-15-35-34(38)17-20-39(7)33(32-23-30(43)14-12-27(32)4)18-21-42(35,39)50-26-49-11-3/h12,14,18,23,28-29,31,34-37,44-45H,9-11,13,15-17,19-22,24-26H2,1-8H3/t28-,29+,31-,34-,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 732.97 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 22853863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).