CID 90932816

C153H212N23O55P21S5 — CID 90932816

IUPAC—
SMILESCCN(C)CCc1ccc(OP(=S)(Oc2ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc2)N(C)/N=C\c2ccc(OP3(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)=NP(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccccc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O
InChIInChI=1S/C153H207N23O40P16S5.5HO3P/c1-18-164(12)102-92-125-34-64-146(65-35-125)209-230(235,214-151-74-44-130(45-75-151)97-107-174(117-219(183,184)185)118-220(186,187)188)167(15)156-113-136-56-86-142(87-57-136)205-227(206-143-88-58-137(59-89-143)114-158-168(16)231(236,211-148-68-38-127(39-69-148)94-104-171(21-4)22-5)212-149-70-40-128(41-71-149)95-105-172(23-6)24-7)160-225(201-138-28-26-25-27-29-138,202-139-80-50-133(51-81-139)110-157-169(17)232(237,215-152-76-46-131(47-77-152)98-108-175(119-221(189,190)191)120-222(192,193)194)216-153-78-48-132(49-79-153)99-109-176(121-223(195,196)197)122-224(198,199)200)159-226(161-227,203-140-82-52-134(53-83-140)111-154-165(13)228(233,207-144-60-30-123(31-61-144)90-100-162(8)9)210-147-66-36-126(37-67-147)93-103-170(19-2)20-3)204-141-84-54-135(55-85-141)112-155-166(14)229(234,208-145-62-32-124(33-63-145)91-101-163(10)11)213-150-72-42-129(43-73-150)96-106-173(115-217(177,178)179)116-218(180,181)182;5*1-4(2)3/h25-89,110-114H,18-24,90-109,115-122H2,1-17H3,(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)(H2,189,190,191)(H2,192,193,194)(H2,195,196,197)(H2,198,199,200);5*(H,1,2,3)/b154-111-,155-112-,156-113-,157-110-,158-114-;;;;;
InChIKeyPNLOINDMRBMJLX-UPUPQPCQSA-N
MW4064.27 g/mol
LogP30.70
Rot. Bonds100

About CID 90932816

CID 90932816 (PubChem CID 90932816) has the molecular formula C153H212N23O55P21S5 and a molecular weight of 4064.27 g/mol.

Molecular Properties

Compound NameCID 90932816
PubChem CID90932816
Molecular FormulaC153H212N23O55P21S5
Molecular Weight4064.27 g/mol
Exact Mass4061.76
IUPAC Name—
SMILESCCN(C)CCc1ccc(OP(=S)(Oc2ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc2)N(C)/N=C\c2ccc(OP3(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)=NP(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccccc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O
InChIInChI=1S/C153H207N23O40P16S5.5HO3P/c1-18-164(12)102-92-125-34-64-146(65-35-125)209-230(235,214-151-74-44-130(45-75-151)97-107-174(117-219(183,184)185)118-220(186,187)188)167(15)156-113-136-56-86-142(87-57-136)205-227(206-143-88-58-137(59-89-143)114-158-168(16)231(236,211-148-68-38-127(39-69-148)94-104-171(21-4)22-5)212-149-70-40-128(41-71-149)95-105-172(23-6)24-7)160-225(201-138-28-26-25-27-29-138,202-139-80-50-133(51-81-139)110-157-169(17)232(237,215-152-76-46-131(47-77-152)98-108-175(119-221(189,190)191)120-222(192,193)194)216-153-78-48-132(49-79-153)99-109-176(121-223(195,196)197)122-224(198,199)200)159-226(161-227,203-140-82-52-134(53-83-140)111-154-165(13)228(233,207-144-60-30-123(31-61-144)90-100-162(8)9)210-147-66-36-126(37-67-147)93-103-170(19-2)20-3)204-141-84-54-135(55-85-141)112-155-166(14)229(234,208-145-62-32-124(33-63-145)91-101-163(10)11)213-150-72-42-129(43-73-150)96-106-173(115-217(177,178)179)116-218(180,181)182;5*1-4(2)3/h25-89,110-114H,18-24,90-109,115-122H2,1-17H3,(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)(H2,189,190,191)(H2,192,193,194)(H2,195,196,197)(H2,198,199,200);5*(H,1,2,3)/b154-111-,155-112-,156-113-,157-110-,158-114-;;;;;
InChIKeyPNLOINDMRBMJLX-UPUPQPCQSA-N
XLogP30.70
TPSA1027.25 Ų
H-Bond Donors21
H-Bond Acceptors57
Rotatable Bonds100
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004064.27
LogP ≤ 530.70
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90932816?
The IUPAC name of CID 90932816 (CID 90932816) is not available.
What is the SMILES notation for CID 90932816?
The canonical SMILES for CID 90932816 is CCN(C)CCc1ccc(OP(=S)(Oc2ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc2)N(C)/N=C\c2ccc(OP3(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)=NP(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CC)CC)cc5)cc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccccc4)(Oc4ccc(/C=N\N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)O.
What is the InChIKey of CID 90932816?
The InChIKey is PNLOINDMRBMJLX-UPUPQPCQSA-N. The full InChI is InChI=1S/C153H207N23O40P16S5.5HO3P/c1-18-164(12)102-92-125-34-64-146(65-35-125)209-230(235,214-151-74-44-130(45-75-151)97-107-174(117-219(183,184)185)118-220(186,187)188)167(15)156-113-136-56-86-142(87-57-136)205-227(206-143-88-58-137(59-89-143)114-158-168(16)231(236,211-148-68-38-127(39-69-148)94-104-171(21-4)22-5)212-149-70-40-128(41-71-149)95-105-172(23-6)24-7)160-225(201-138-28-26-25-27-29-138,202-139-80-50-133(51-81-139)110-157-169(17)232(237,215-152-76-46-131(47-77-152)98-108-175(119-221(189,190)191)120-222(192,193)194)216-153-78-48-132(49-79-153)99-109-176(121-223(195,196)197)122-224(198,199)200)159-226(161-227,203-140-82-52-134(53-83-140)111-154-165(13)228(233,207-144-60-30-123(31-61-144)90-100-162(8)9)210-147-66-36-126(37-67-147)93-103-170(19-2)20-3)204-141-84-54-135(55-85-141)112-155-166(14)229(234,208-145-62-32-124(33-63-145)91-101-163(10)11)213-150-72-42-129(43-73-150)96-106-173(115-217(177,178)179)116-218(180,181)182;5*1-4(2)3/h25-89,110-114H,18-24,90-109,115-122H2,1-17H3,(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)(H2,189,190,191)(H2,192,193,194)(H2,195,196,197)(H2,198,199,200);5*(H,1,2,3)/b154-111-,155-112-,156-113-,157-110-,158-114-;;;;;.
What are the key properties of CID 90932816?
CID 90932816 has a molecular weight of 4064.27 g/mol, XLogP of 30.70, 100 rotatable bonds, 21 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90932816 is sourced from PubChem (CID 90932816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).