(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C32H43NO5 — CID 174790141

IUPAC(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC1(C)OCC(COC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5cccnc5)=CC[C@@H]43)C2)CO1
InChIInChI=1S/C32H43NO5/c1-30(2)36-19-21(20-37-30)18-35-29(34)38-24-11-13-31(3)23(16-24)7-8-25-27-10-9-26(22-6-5-15-33-17-22)32(27,4)14-12-28(25)31/h5-7,9,15,17,21,24-25,27-28H,8,10-14,16,18-20H2,1-4H3/t24-,25-,27-,28-,31-,32+/m0/s1
InChIKeyRXJAQOMICNJSPP-RMAZQVEGSA-N
MW521.70 g/mol
LogP6.96
Rot. Bonds4

About (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 174790141) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID174790141
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
SMILESCC1(C)OCC(COC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5cccnc5)=CC[C@@H]43)C2)CO1
InChIInChI=1S/C32H43NO5/c1-30(2)36-19-21(20-37-30)18-35-29(34)38-24-11-13-31(3)23(16-24)7-8-25-27-10-9-26(22-6-5-15-33-17-22)32(27,4)14-12-28(25)31/h5-7,9,15,17,21,24-25,27-28H,8,10-14,16,18-20H2,1-4H3/t24-,25-,27-,28-,31-,32+/m0/s1
InChIKeyRXJAQOMICNJSPP-RMAZQVEGSA-N
XLogP6.96
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethoxyethyl carbonate
CID 174790043
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate phosphate
CID 86293991
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 86293610
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-diamino-4-oxobutanoate
CID 76902935
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 174790141) is (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CC1(C)OCC(COC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(c5cccnc5)=CC[C@@H]43)C2)CO1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is RXJAQOMICNJSPP-RMAZQVEGSA-N. The full InChI is InChI=1S/C32H43NO5/c1-30(2)36-19-21(20-37-30)18-35-29(34)38-24-11-13-31(3)23(16-24)7-8-25-27-10-9-26(22-6-5-15-33-17-22)32(27,4)14-12-28(25)31/h5-7,9,15,17,21,24-25,27-28H,8,10-14,16,18-20H2,1-4H3/t24-,25-,27-,28-,31-,32+/m0/s1.
What are the key properties of (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?
(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 521.70 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxan-5-yl)methyl [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 174790141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).