methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate

C32H46N2O4 — CID 171454283

IUPACmethyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)OC)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C32H46N2O4/c1-18-10-13-32(34-27(37)38-9)15-14-31(7)25(24(32)19(18)2)21(35)16-23-29(5)17-20(33-8)26(36)28(3,4)22(29)11-12-30(23,31)6/h16,18-19,22,24-25,36H,10-15,17H2,1-7,9H3,(H,34,37)/t18-,19+,22+,24+,25-,29+,30-,31-,32+/m1/s1
InChIKeyBXVUHOPAXYTSPA-VPQHEVHVSA-N
MW522.73 g/mol
LogP7.23
Rot. Bonds1

About methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate

methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate (PubChem CID 171454283) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
PubChem CID171454283
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Namemethyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)OC)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C32H46N2O4/c1-18-10-13-32(34-27(37)38-9)15-14-31(7)25(24(32)19(18)2)21(35)16-23-29(5)17-20(33-8)26(36)28(3,4)22(29)11-12-30(23,31)6/h16,18-19,22,24-25,36H,10-15,17H2,1-7,9H3,(H,34,37)/t18-,19+,22+,24+,25-,29+,30-,31-,32+/m1/s1
InChIKeyBXVUHOPAXYTSPA-VPQHEVHVSA-N
XLogP7.23
TPSA79.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
CID 171454374
N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 171454248
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-5-hydrazinyl-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 171454364
methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
CID 171454359
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
CID 169018130
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454383
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791510
(4aR,6aR,6aS,6bR,8aR,11R,12S,12aS,14bR)-8a-(2-hydroxyethyl)-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454230
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988550
(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
CID 58802205

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate?
The IUPAC name of methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate (CID 171454283) is methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)OC)CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate?
The InChIKey is BXVUHOPAXYTSPA-VPQHEVHVSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-18-10-13-32(34-27(37)38-9)15-14-31(7)25(24(32)19(18)2)21(35)16-23-29(5)17-20(33-8)26(36)28(3,4)22(29)11-12-30(23,31)6/h16,18-19,22,24-25,36H,10-15,17H2,1-7,9H3,(H,34,37)/t18-,19+,22+,24+,25-,29+,30-,31-,32+/m1/s1.
What are the key properties of methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate?
methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate has a molecular weight of 522.73 g/mol, XLogP of 7.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]carbamate is sourced from PubChem (CID 171454283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).