(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol

C35H62O6Si — CID 57032855

IUPAC(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
SMILESCOCOC1(O)CC(O[Si](C)(C)C(C)(C)C)CC2C=C[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C35H62O6Si/c1-23(30-38-20-32(5,6)21-39-30)27-14-15-28-26-13-12-24-18-25(41-42(10,11)31(2,3)4)19-35(36,40-22-37-9)34(24,8)29(26)16-17-33(27,28)7/h12-13,23-30,36H,14-22H2,1-11H3/t23?,24?,25?,26-,27+,28-,29-,33+,34-,35?/m0/s1
InChIKeyFHYMFKPMQVBWDM-RVAMXUGKSA-N
MW606.96 g/mol
LogP7.77
Rot. Bonds7

About (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol

(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol (PubChem CID 57032855) has the molecular formula C35H62O6Si and a molecular weight of 606.96 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
PubChem CID57032855
Molecular FormulaC35H62O6Si
Molecular Weight606.96 g/mol
Exact Mass606.43
IUPAC Name(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol
SMILESCOCOC1(O)CC(O[Si](C)(C)C(C)(C)C)CC2C=C[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C35H62O6Si/c1-23(30-38-20-32(5,6)21-39-30)27-14-15-28-26-13-12-24-18-25(41-42(10,11)31(2,3)4)19-35(36,40-22-37-9)34(24,8)29(26)16-17-33(27,28)7/h12-13,23-30,36H,14-22H2,1-11H3/t23?,24?,25?,26-,27+,28-,29-,33+,34-,35?/m0/s1
InChIKeyFHYMFKPMQVBWDM-RVAMXUGKSA-N
XLogP7.77
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol?
The IUPAC name of (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol (CID 57032855) is (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol is COCOC1(O)CC(O[Si](C)(C)C(C)(C)C)CC2C=C[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol?
The InChIKey is FHYMFKPMQVBWDM-RVAMXUGKSA-N. The full InChI is InChI=1S/C35H62O6Si/c1-23(30-38-20-32(5,6)21-39-30)27-14-15-28-26-13-12-24-18-25(41-42(10,11)31(2,3)4)19-35(36,40-22-37-9)34(24,8)29(26)16-17-33(27,28)7/h12-13,23-30,36H,14-22H2,1-11H3/t23?,24?,25?,26-,27+,28-,29-,33+,34-,35?/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol?
(8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol has a molecular weight of 606.96 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 57032855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).